N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide

C23H25N3O4S — CID 46507320

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)c1OC
InChIInChI=1S/C23H25N3O4S/c1-15-8-16(2)10-18(9-15)30-21-11-22(26-14-25-21)31-13-20(27)24-12-17-6-5-7-19(28-3)23(17)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyZXQYECRGLOUSRP-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.31
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide (PubChem CID 46507320) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide
PubChem CID46507320
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)c1OC
InChIInChI=1S/C23H25N3O4S/c1-15-8-16(2)10-18(9-15)30-21-11-22(26-14-25-21)31-13-20(27)24-12-17-6-5-7-19(28-3)23(17)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27)
InChIKeyZXQYECRGLOUSRP-UHFFFAOYSA-N
XLogP4.31
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 45499121
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 46586301
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 53365772
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]-2-[(7-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 71802627
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
2-(6-phenoxypyrimidin-4-yl)sulfanylacetohydrazide
CID 3071613
2-[(4-amino-5-hydrazinyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 17344823
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46858826
N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325099
2-[(6-amino-3-pyridinyl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 43301707

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide (CID 46507320) is N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide is COc1cccc(CNC(=O)CSc2cc(Oc3cc(C)cc(C)c3)ncn2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is ZXQYECRGLOUSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-8-16(2)10-18(9-15)30-21-11-22(26-14-25-21)31-13-20(27)24-12-17-6-5-7-19(28-3)23(17)29-4/h5-11,14H,12-13H2,1-4H3,(H,24,27).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 439.54 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[6-(3,5-dimethylphenoxy)pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 46507320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).